Electronegativity and average local ionization energy

被引：19
作者：
Politzer, P [1 ]
Murray, JS [1 ]
Grice, ME [1 ]
机构：
[1] Univ New Orleans, Dept Chem, New Orleans, LA 70148 USA
来源：
COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS | 2005年 / 70卷 / 05期
关键词：
electron affinity; ionization potential; valence electrons; configuration energy; atomic surfaces; electronegativity;
D O I：
10.1135/cccc20050550
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
A variation of an earlier formulation of electronegativity by Allen, as the average valence electron ionization energy of a ground-state atom, is proposed. It is shown that the calculated average local ionization energies on the 0.001 a.u. electronic density contours of atoms correlate very well with Allen's values. Our procedure makes it unnecessary to enumerate valence electrons, which can be a problem due to interpenetration of shells.
引用
收藏
页码：550 / 558
页数：9
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